CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106413_p0 (6753)

Formula C₁₃H₁₈N₂O₃

MW 250.3

InChIKey BOXCVCJOJXRNFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.6221

PSA 53.96

MR 74.6395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.43165

PM7_Total_Energy_ev -3096.65436

PM7_Electronic_Energy_ev -21207.11962

PM7_Dipole_Debye 4.0273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.905

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 272.03

PM7_COSMO_Volue_cubic_ang 296.05

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 7.905

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -3.7675

PM7_Electronigativity_ev 3.7675

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 1.7152938066465258

OPENEYE_Name [(2~{R})-5-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol

SMILES c1cc(c2c(c1)OC(CO2)CO)N3CCNCC3

Canonical_SMILES OC[C@@H]1COc2c(O1)cccc2N1CCNCC1

InChI 1/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2

InChI_3D 1S/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2/t10-/m1/s1

AuxInfo 1/0/N:1,2,3,7,8,9,10,13,11,12,4,5,6,14,15,18,16,17/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s12;s7s8;s4s9s10;s6s11;s5s12;s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s18;/rC:-.001,4.0158,0;-.0007,3.0101,0;.8668,4.5239,0;.8674,2.5126,0;1.7348,4.0164,0;1.7364,3.0107,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4741,3.0134,0;3.4725,4.0191,0;4.0706,5.6638,0;.8674,-.4976,0;.8674,1.5126,0;2.6033,2.5121,0;2.6001,4.5234,0;4.4124,6.6035,0;-.4348,4.2644,0;-.4332,2.7594,0;.8666,5.0239,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.9665,3.1006,0;3.645,2.5436,0;3.965,3.9328,0;3.6007,5.8346,0;4.5405,5.4929,0;.8674,-.9976,0;4.0909,6.9865,0;

Duplicates CHEMBL106413_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p0.sdf

Formula	C₁₃H₁₈N₂O₃
MW	250.3
InChIKey	BOXCVCJOJXRNFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.6221
PSA	53.96
MR	74.6395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.43165
PM7_Total_Energy_ev	-3096.65436
PM7_Electronic_Energy_ev	-21207.11962
PM7_Dipole_Debye	4.0273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.905
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	272.03
PM7_COSMO_Volue_cubic_ang	296.05
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	7.905
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-3.7675
PM7_Electronigativity_ev	3.7675
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	1.7152938066465258
OPENEYE_Name	[(2~{R})-5-piperazin-1-yl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
SMILES	c1cc(c2c(c1)OC(CO2)CO)N3CCNCC3
Canonical_SMILES	OC[C@@H]1COc2c(O1)cccc2N1CCNCC1
InChI	1/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2
InChI_3D	1S/C13H18N2O3/c16-8-10-9-17-13-11(2-1-3-12(13)18-10)15-6-4-14-5-7-15/h1-3,10,14,16H,4-9H2/t10-/m1/s1
AuxInfo	1/0/N:1,2,3,7,8,9,10,13,11,12,4,5,6,14,15,18,16,17/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s11;s12;s7s8;s4s9s10;s6s11;s5s12;s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s18;/rC:-.001,4.0158,0;-.0007,3.0101,0;.8668,4.5239,0;.8674,2.5126,0;1.7348,4.0164,0;1.7364,3.0107,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.4741,3.0134,0;3.4725,4.0191,0;4.0706,5.6638,0;.8674,-.4976,0;.8674,1.5126,0;2.6033,2.5121,0;2.6001,4.5234,0;4.4124,6.6035,0;-.4348,4.2644,0;-.4332,2.7594,0;.8666,5.0239,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.9665,3.1006,0;3.645,2.5436,0;3.965,3.9328,0;3.6007,5.8346,0;4.5405,5.4929,0;.8674,-.9976,0;4.0909,6.9865,0;
Duplicates	CHEMBL106413_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106413_p0.sdf